MMsINC Database Search


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MMsINC code: MMs02226237

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1ccccc1Cc1ccccc1\C=C(\C#N)/c1ccccc1

InChI:

InChI=1/C21H16N2/c22-16-20(17-8-2-1-3-9-17)14-18-10-4-5-11-19(18)15-21-12-6-7-13-23-21/h1-14H,15H2/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.057 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -4.71683	SlogP: 4.73655	Reactive groups: 0

Topological Properties
Globularity: 0.118958	Sterimol/B1: 3.17102	Sterimol/B2: 4.54161	Sterimol/B3: 5.01202
Sterimol/B4: 7.04612	Sterimol/L: 13.2067

Surface and Volume Properties
Accessible surface: 543.875	Positive charged surface: 301.12	Negative charged surface: 242.755	Volume: 309.625
Hydrophobic surface: 494.562	Hydrophilic surface: 49.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.